LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_MEAM_AlmyrasSangiovanniSarakinos_2019_NAlTi__SM_871795249052_000 # For Simulator : LAMMPS 10 Aug 2015 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 4.047 4.047 4.047 Created orthogonal box = (0 -80.1306 0) to (49.0673 80.1306 9.91308) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.67445 5.72332 6.60872 Created 2358 atoms create_atoms CPU = 0.000957012 secs 2358 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.67445 5.72332 6.60872 Created 2358 atoms create_atoms CPU = 0.000798941 secs 2358 atoms in group lower Displacing atoms ... System init for delete_atoms ... Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 14 46 3 3 neighbor lists, perpetual/occasional/extra = 2 1 0 (1) command delete_atoms, occasional, copy from (2) attributes: full, newton on pair build: copy stencil: none bin: none (2) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) pair meam/c, perpetual, half/full from (2) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Deleted 60 atoms, new total = 4656 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 14 46 3 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 20.91 | 20.91 | 20.91 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -15559.95 0 -15559.95 -488.83886 33 0 -15605.913 0 -15605.913 -5136.4471 Loop time of 4.45955 on 1 procs for 33 steps with 4656 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -15559.9499929 -15605.9006195 -15605.9128392 Force two-norm initial, final = 30.6321 0.339577 Force max component initial, final = 5.84358 0.0428739 Final line search alpha, max atom move = 1 0.0428739 Iterations, force evaluations = 33 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4493 | 4.4493 | 4.4493 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0044522 | 0.0044522 | 0.0044522 | 0.0 | 0.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005754 | | | 0.13 Nlocal: 4656 ave 4656 max 4656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11109 ave 11109 max 11109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 198660 ave 198660 max 198660 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 397320 ave 397320 max 397320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 397320 Ave neighs/atom = 85.3351 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 20.93 | 20.93 | 20.93 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33 0 -15605.913 0 -15605.913 -5136.4471 77952.263 37 0 -15606.495 0 -15606.495 -1118.4494 77548.551 Loop time of 0.46761 on 1 procs for 4 steps with 4656 atoms 100.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -15605.9128392 -15606.4918539 -15606.4945074 Force two-norm initial, final = 311.403 0.456459 Force max component initial, final = 235.771 0.0641087 Final line search alpha, max atom move = 0.000107659 6.90186e-06 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46545 | 0.46545 | 0.46545 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00040531 | 0.00040531 | 0.00040531 | 0.0 | 0.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001753 | | | 0.37 Nlocal: 4656 ave 4656 max 4656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11145 ave 11145 max 11145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 199320 ave 199320 max 199320 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 398640 ave 398640 max 398640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 398640 Ave neighs/atom = 85.6186 Neighbor list builds = 0 Dangerous builds = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 14 46 3 4 neighbor lists, perpetual/occasional/extra = 2 2 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none (3) compute centro/atom, occasional, copy from (1) attributes: full, newton on pair build: copy stencil: none bin: none (4) compute pair/local, occasional, copy from (2) attributes: half, newton on pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 19.81 | 19.81 | 19.81 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -15606.495 0 -15606.495 -1118.4494 Loop time of 1.90735e-06 on 1 procs for 0 steps with 4656 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.907e-06 | | |100.00 Nlocal: 4656 ave 4656 max 4656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11145 ave 11145 max 11145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 199344 ave 199344 max 199344 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 398688 ave 398688 max 398688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 398688 Ave neighs/atom = 85.6289 Neighbor list builds = 0 Dangerous builds = 0 Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 19.81 | 19.81 | 19.81 Mbytes Step v_pe_metal c_particle_engsum v_lx_metal v_ly_metal v_lz_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_mindist_metal v_csymsum_metal 0 -15606.495 -15606.495 48.970445 160.2611 9.8812415 -1118.4494 -1118.4494 -0.66357246 -3355.487 0.80238304 2.4098569 2188.7735 Loop time of 2.14577e-06 on 1 procs for 0 steps with 4656 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.146e-06 | | |100.00 Nlocal: 4656 ave 4656 max 4656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11145 ave 11145 max 11145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 199344 ave 199344 max 199344 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 398688 ave 398688 max 398688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 398688 Ave neighs/atom = 85.6289 Neighbor list builds = 0 Dangerous builds = 0 4656 -15606.4945074464 eV 2.40985691594002 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05